57378239 -OEChem-04182408173D 45 48 0 0 0 0 0 0 0999 V2000 -3.3941 -2.4323 -0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7790 -1.0090 -0.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 2.0892 0.5762 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1434 1.1541 0.7019 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1666 -0.9669 1.1182 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 1.8424 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3321 0.9431 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 -0.4348 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 1.7059 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 -1.2368 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 3.2042 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 1.0041 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3255 1.5290 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 2.9831 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 -0.6476 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 0.7331 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 -0.3903 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3538 1.7183 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 -2.6239 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 -1.0705 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5864 -0.3562 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 1.0381 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 -3.1751 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0069 -2.3102 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 -3.0862 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9561 -0.2047 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 1.4397 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 2.8370 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3592 4.0392 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4681 2.6065 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 3.6594 -0.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6153 -1.2617 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 1.1846 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -0.9073 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 2.8047 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 -3.2825 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4583 1.6575 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 -4.2452 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 -2.6832 1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 -4.1636 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 -2.8886 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 -2.8469 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0838 0.3768 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9814 0.4229 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8102 -0.8870 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 5 8 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 29 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 57378239 > 0.8 > 1 54 92 86 27 66 112 129 137 93 141 24 57 40 21 114 107 108 46 130 131 32 29 50 106 142 136 56 43 99 94 35 87 75 91 82 104 121 16 138 58 63 51 85 41 111 60 28 144 61 77 101 110 65 20 127 64 140 95 103 30 8 59 18 109 38 89 135 134 102 44 22 49 34 76 67 11 74 117 115 105 33 48 125 15 118 132 68 78 88 42 80 4 73 53 17 119 98 45 139 96 97 10 69 100 122 26 70 23 90 39 2 83 6 143 36 25 126 133 13 5 124 14 37 116 113 47 62 31 52 55 19 81 12 84 120 79 7 3 128 123 9 71 72 > 36 1 -0.36 11 -0.3 12 0.05 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.16 25 0.28 26 0.28 29 0.15 3 0.31 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 5 -0.62 6 0.4 7 -0.14 8 0.31 9 0.23 > 5 > 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 5 3 4 9 11 14 rings 6 12 17 18 20 21 22 rings 6 5 8 10 19 23 24 rings 6 7 8 10 13 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 036B85BF00000001 > 89.1765 > 40.636 > 10616163 171 18411701014687706518 11186622 123 18410851096557933850 12553582 1 18339067246491805997 12596602 18 13686286989655922006 12788726 201 17774165591433742401 13150687 139 18042986431540942428 13402501 40 18413673508451588807 13533116 47 18059289963601893769 13617811 41 18113615720802504309 13692114 37 17191490721770364400 14617045 38 18409171034443038843 14790565 3 17907021668951915513 14866123 147 17767406777704780097 14931854 50 18335988575585679534 15183329 4 18410570657454253645 15210252 30 17968382363639411284 15324115 91 16081361912909564227 15537594 2 18411145727124557971 15664445 248 18336272327111802468 17349148 13 17632295683832968725 17492 54 18114761424945836796 17909252 39 18057891251963093626 1813 80 17603299362863922709 18608769 82 18115597092179475443 19319366 153 17967530155648926986 19591789 44 18265891363698660481 21279426 13 18264759988130807717 221357 26 18412829058057594974 2215653 11 18342168982332980461 22950370 63 18340209592055674681 23379529 103 17985276170932794590 235170 7 17240758450087411260 23559900 14 18268423715087386209 239999 70 18130791179076053396 2871803 45 18409451380038646372 3004659 81 18260266309439813298 314173 41 18411419539716400516 345986 75 17703506601998022633 354706 132 17313391166117128902 46194498 28 17531528784178531965 463206 1 18336831995160751482 6433294 58 18412261697220265846 6823239 73 18272082825180234994 960060 61 18333734606570753812 9709674 26 18266455602026187123 9981440 41 9619531565717563728 > 508.39 12.9 3.82 0.95 11.45 0.74 0.02 3.76 -3.58 -1.34 0.22 -1.02 0 -0.2 > 1125.554 > 273.2 > 2 5 10 $$$$